2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C14H11ClN2O3S — CID 137455872

IUPAC2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)c1sc3ccccc3c1Cl)C2
InChIInChI=1S/C14H11ClN2O3S/c15-10-8-3-1-2-4-9(8)21-11(10)12(18)17-5-14(6-17)7-20-13(19)16-14/h1-4H,5-7H2,(H,16,19)
InChIKeyAVUJTDVLGLCJOQ-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.49
Rot. Bonds1

About 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455872) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455872
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)c1sc3ccccc3c1Cl)C2
InChIInChI=1S/C14H11ClN2O3S/c15-10-8-3-1-2-4-9(8)21-11(10)12(18)17-5-14(6-17)7-20-13(19)16-14/h1-4H,5-7H2,(H,16,19)
InChIKeyAVUJTDVLGLCJOQ-UHFFFAOYSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456028
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455847
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 137456044
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 137456134
2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 161355426
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 137455872) is 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one is O=C1NC2(CO1)CN(C(=O)c1sc3ccccc3c1Cl)C2.
What is the InChIKey of 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is AVUJTDVLGLCJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-10-8-3-1-2-4-9(8)21-11(10)12(18)17-5-14(6-17)7-20-13(19)16-14/h1-4H,5-7H2,(H,16,19).
What are the key properties of 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 322.77 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).